6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile

C28H20N4O3 — CID 15856237

IUPAC6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile
SMILES[H]/N=c1\c(C#N)c2c(c(-c3ccccc3)n1-c1ccc(OC)cc1)C(=O)C(=O)N2c1ccc(C)cc1
InChIInChI=1S/C28H20N4O3/c1-17-8-10-20(11-9-17)32-25-22(16-29)27(30)31(19-12-14-21(35-2)15-13-19)24(18-6-4-3-5-7-18)23(25)26(33)28(32)34/h3-15,30H,1-2H3/b30-27+
InChIKeySLDFLQWDGNZRDI-KDJFERLWSA-N
MW460.49 g/mol
LogP4.67
Rot. Bonds4

About 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile

6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile (PubChem CID 15856237) has the molecular formula C28H20N4O3 and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile
PubChem CID15856237
Molecular FormulaC28H20N4O3
Molecular Weight460.49 g/mol
Exact Mass460.15
IUPAC Name6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile
SMILES[H]/N=c1\c(C#N)c2c(c(-c3ccccc3)n1-c1ccc(OC)cc1)C(=O)C(=O)N2c1ccc(C)cc1
InChIInChI=1S/C28H20N4O3/c1-17-8-10-20(11-9-17)32-25-22(16-29)27(30)31(19-12-14-21(35-2)15-13-19)24(18-6-4-3-5-7-18)23(25)26(33)28(32)34/h3-15,30H,1-2H3/b30-27+
InChIKeySLDFLQWDGNZRDI-KDJFERLWSA-N
XLogP4.67
TPSA99.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1H-imidazol-2-one
CID 24786909
2-(4-methoxyphenyl)-1-(4-methylphenyl)-3,5-diphenylpyrrole
CID 12995302
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
4-imino-1-(4-methoxyphenyl)-3-(4-methylphenyl)-5-sulfanylideneimidazolidin-2-one
CID 155817127
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
1-(4-methoxyphenyl)-3,5-bis(4-methylphenyl)-4-phenylpyrazole
CID 56589754
3-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 2806537
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
6,7-dimethoxy-2-(4-methoxyphenyl)-1-phenylisoquinolin-3-one
CID 134913131
6-imino-2-methylsulfanyl-1,4-diphenylpyrimidine-5-carbonitrile
CID 5018617
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507

Frequently Asked Questions

What is the IUPAC name of 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile (CID 15856237) is 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile is [H]/N=c1\c(C#N)c2c(c(-c3ccccc3)n1-c1ccc(OC)cc1)C(=O)C(=O)N2c1ccc(C)cc1.
What is the InChIKey of 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile?
The InChIKey is SLDFLQWDGNZRDI-KDJFERLWSA-N. The full InChI is InChI=1S/C28H20N4O3/c1-17-8-10-20(11-9-17)32-25-22(16-29)27(30)31(19-12-14-21(35-2)15-13-19)24(18-6-4-3-5-7-18)23(25)26(33)28(32)34/h3-15,30H,1-2H3/b30-27+.
What are the key properties of 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile?
6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-5-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3-dioxo-4-phenylpyrrolo[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 15856237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).